Isomenthol
PubChem CID: 6432468
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| Compound Synonyms | Isomenthol, (-)-isomenthol, 20752-33-4, 3623-52-7, (+/-)-isomenthol, DL-ISOMENTHOL, Q3I568EO1X, (1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol, FEMA NO. 4729, Menthol, trans-1,3,cis-1,4-, Y73A3UB774, (1R,2S,5S)-2-ISOPROPYL-5-METHYLCYCLOHEXANOL, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5S)-rel-, MENTHOL, TRANS-1,3,CIS-1,4-(+/-)-, REL-(1R,2S,5S)-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXANOL, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.beta.,5.beta.)-, ISOMENTHOL, DL-, (1R,2S,5S)-5-Methyl-2-(1-methylethyl)cyclohexanol, Isomentol, UNII-Y73A3UB774, (1)-Isomenthol, (+-)-Isomenthol, (A+-)-Isomenthol, ( not+/-)-Isomenthol, DL-Isomenthol (>80%), UNII-Q3I568EO1X, ISOMENTHOL, (-)-, SCHEMBL118498, (+)-ISOMENTHOL with GC, ISOMENTHOL, (+/-)-, DTXSID40895816, DTXSID80883999, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5S)-, 490-99-3, EINECS 207-722-7, EINECS 222-825-7, MENTHOL, (1S,3R,4S)-, AKOS006327277, BRN 3194262, MENTHOL, cis-1,3-cis-1,4-(+-)-, NS00080371, 4-06-00-00152 (Beilstein Handbook Reference), Q63398072, 2-Isopropyl-5-methylcyclohexanol, (1.alpha.,2.beta.,5.beta.)-, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1-alpha,2-beta,5-beta)-, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1alpha,2beta,5beta)-(+/-)-, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1-alpha,2-beta,5-beta)-(+-)-, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1-alpha,2-beta,5-beta)-(A+-)-, CYCLOHEXANOL, 5-METHYL-2-(1-METHYLETHYL)-, (1.ALPHA.,2.BETA.,5.BETA.)-(+/-)-, CYCLOHEXANOL, 5-METHYL-2-(1-METHYLETHYL)-, (1R-(1.ALPHA.,2.BETA.,5.BETA.))-, (1R,2S,5S)-5-Methyl-2-(1-methylethyl)cyclohexanol, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5S)-, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1R-(1a,2ss,5ss)]-, Menthol, (1S,3R,4S)- (8CI), (1R,2S,5S)-5-Methyl-2-(1-methylethyl)cyclohexanol, (-)-Isomenthol, 207-722-7 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Description | (±)-isomenthol is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes (±)-isomenthol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (±)-isomenthol can be found in a number of food items such as cabbage, peppermint, sunflower, and white cabbage, which makes (±)-isomenthol a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 120.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C10H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOOLISFMXDJSKH-LPEHRKFASA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 1.0 |
| State | solid |
| Synonyms | (±)-Isomenthol, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5S)-rel-, DL-Isomenthol, Isomenthol, trans-1,3,cis-1,4-(±)-Menthol |
| Compound Name | Isomenthol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 156.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 156.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8848678000000003 |
| Inchi | InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]([C@@H](C1)O)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients